Wanlu Li @WanluLi_Lab
Assistant Professor in the Department of Chemical and Nano Engineering at UCSD; Computational and Theoretical Chemist wanlulilab.ucsd.edu San Diego, CA Joined August 2022-
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🚨 New in J. Phys. Chem. C! We show how applied potential + electrolyte cations (Li⁺, K⁺, Cs⁺) tune hydrophobic hydration at Cu–water interfaces. These changes reshape interfacial H-bond networks, shift cavitation free energies (0.1–0.5 eV), and modulate electrocatalytic…
🚀New in Adv Intell Discov! 🌐 C8 aromatic separation is one of the toughest petrochemical challenges—similar size/boiling points make xylenes nearly inseparable. 🚀 We built a topology-aware ML framework (using persistent homology) to screen 8,437 MOFs. ✨ Topological…
🚨New in PCCP! Tiny changes, huge effects: Just 5% DMSO reshapes guest encapsulation thermodynamics in M₄L₆ nanocages. A THz, NMR, & AIMD deep dive into solvent-driven entropy control in supramolecular catalysis. 🧪🔬 📄 doi.org/10.1039/D5CP00… #SupramolecularChemistry…
🚀 New in J. Chem. Theory Comput.: We present the Strategic Escape (SE) algorithm – a fast, symmetry-guided structure search method that outperforms traditional Basin-Hopping by 2.3×! Explore boron, metal, and binary clusters with SDGMS: 🔗 doi.org/10.1021/acs.jc… #CompChem…
🎉 Excited that our work "TinkerModeller: An Efficient Tool for Building Biological" made the Supplementary Cover of @JChemTheory! Check it out here 👉 pubs.acs.org/toc/jctcce/21/5 #MyACSCover @ACSPublications #CompChem #Bioinformatics
🎉 Excited to share our latest work published in JCTC! We developed #TinkerModeller, an efficient and user-friendly software tool to streamline building biological systems for polarizable force fields in Tinker simulations. Key highlights: ✅ Easy conversion from classical MD to…
Excited to announce our next DigCat Global Workshop on Feb 7! 🌟 Join us as Prof. Wan-Lu Li @WanluLi_Lab (University of California San Diego) shares her cutting-edge work on materials/catalysis theory and computational methodology. Register now: digcat.org
🚀 Thrilled to announce our latest research in @ScienceAdvances! We've unveiled the unique structure of the Bi₁₈⁻ cluster, showcasing its remarkable resistance to oxidation despite its odd oxidation state. Explore the potential of bismuth nanostructures with groundbreaking…
Thank you @WanluLi_Lab for visiting WSU and giving interesting seminar on Ln/An doped boron clusters!!! Keep up great work!
Our department reception will be held as part of the AIChE Annual meeting on October 28 at the San Diego Convention Center (SDCC), Room 31AB, from 7:15-9:15pm. In addition to hors d'oeuvres and beverages, we will have a poster session showcasing research representing different…
🚀 Breakthrough in Hydrogen Energy! Our latest study unveils Ru nanoparticles encapsulated by defective TiO2 that dramatically enhance hydrogen oxidation and evolution reactions in alkaline conditions! ⚡ Key Highlights: 1. 23.2x more active than Ru/C in HOR 🥇 2. Robust…
What a fantastic day at the 7th SoCal TheoChem Symposium, back at its birthplace, @UCSanDiego🎉🎉 Proud to have been part of the organizing team this year and to witness such inspiring talks and poster presentations. Also, a special moment for the Li group-our first unofficial…
Today, the SoCal TheoChem Symposium 🖥️ returned to @UCSanDiego, where it all began 8 years ago, and it was a huge success! 🎉 Thought-provoking talks, an exciting poster session, and great discussions all around. Big congrats to our own #pirate grad students Hilliary Frank &…
Excited to share our latest study on the catalytic mechanism of norcoclaurine synthase (NCS) in THIQs biosynthesis! We uncover key roles of E103, M183, & L76 in the reaction pathway, identify the rate-limiting step, & reveal dual transition states. pubs.acs.org/doi/10.1021/ac…
We systematically study the electronic structure and bonding of [M₃X₄(H₂O)₉]⁴⁺ clusters , introducing a "cluster-assembly" concept connecting molecular clusters to solid-state derivatives. pubs.rsc.org/en/content/art…
Ever wondered about the oxidation states, stability, electronic structures, and chemical bonding patterns in AnB₈⁻ clusters (An = Ac, Pa, Bk, Md, No)? Could actinide borozene compounds adopt a monovalent oxidation state of +I? Find out in our recent work!pubs.rsc.org/en/content/art…
Ever wondered what ϕ-type bonding involving nf (n = 4, 5) orbitals looks like? In our recent work, we've disclosed the ϕ···ϕ bonding between two 5f orbitals, facilitated by B₆ group orbitals in the hexa-boron diuranium inverse sandwich structure U₂B₆. pubs.acs.org/doi/10.1021/ac…
We are excited to share our collaborative work with Dr. Laisheng Wang and Dr. Tengteng Chen, uncovering the electronic structure of La-La bonding in di-lanthanum boron clusters, La₂Bn⁻ (n = 4 - 6). pubs.acs.org/doi/10.1021/ac…
The 7th SoCal #theoChem symposium will happen on Sat Oct 5 at @UCSanDiego with support from @UCSDPhySci @UCSDChemBiochem @UCSDJacobs @NANO_UCSD @iambic_ai. Organized by @WanLuLi6, Haiwang Yong, @PaesaniLab, and us. yuenzhougroup.ucsd.edu/socaltheochem2…
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